5281222
  -OEChem-05072419052D

 32 33  0     0  0  0  0  0  0999 V2000
    2.5369   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 17  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 20  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGiMgJJzaCFRKAcUEl4BUJmYeI7LTOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-[2,4-bis(oxidanyl)phenyl]-3-[3,4-bis(oxidanyl)phenyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+

> <PUBCHEM_IUPAC_INCHIKEY>
AYMYWHCQALZEGT-ORCRQEGFSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
272.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
272.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  17  8
12  15  8
13  20  8
15  19  8
16  18  8
17  18  8
19  20  8
6  11  8
6  8  8
7  12  8
7  13  8
8  16  8

$$$$